CID 454667

Chembl408108

Structural Information

Molecular Formula
C50H62N8O8S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)NC[C@@H]([C@H](CNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)O)O)C
InChI
InChI=1S/C50H62N8O8S2/c1-49(2)41(57-47(67-49)39(43(63)51-27-33-21-13-7-14-22-33)55-37(61)25-31-17-9-5-10-18-31)45(65)53-29-35(59)36(60)30-54-46(66)42-50(3,4)68-48(58-42)40(44(64)52-28-34-23-15-8-16-24-34)56-38(62)26-32-19-11-6-12-20-32/h5-24,35-36,39-42,47-48,57-60H,25-30H2,1-4H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,61)(H,56,62)/t35-,36-,39+,40+,41-,42-,47+,48+/m0/s1
InChIKey
XZYSPYVNXHJCFN-XWNSQWJESA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[(2S,3S)-4-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]-2,3-dihydroxybutyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.4132 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.42048 290.9
[M+Na]+ 989.40242 299.5
[M-H]- 965.40592 297.2
[M+NH4]+ 984.44702 297.2
[M+K]+ 1005.3764 294.0
[M+H-H2O]+ 949.41046 267.8
[M+HCOO]- 1011.4114 296.9
[M+CH3COO]- 1025.4271 298.9
[M+Na-2H]- 987.38787 318.1
[M]+ 966.41265 341.8
[M]- 966.41375 341.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.